[Pw_forum] Raman result wrong, intensity at 0.0 cm-1 is
Yong Xue
yongx837 at gmail.com
Fri Jun 14 17:56:22 CEST 2013
Dear xirainbow
Sorry for the late reply as I had some problem with my account several days
ago.
Here are the mode.
[Molden Format]
[FREQ]
0.00
0.00
0.00
0.00
0.00
0.00
634.63
634.63
634.63
819.64
819.64
2524.20
2546.54
2546.54
2546.54
[FR-COORD]
Si 0.00000 0.00000 0.00000
H 1.54202 1.54202 1.54202
H -1.54202 -1.54202 1.54202
H -1.54202 1.54202 -1.54202
H 1.54202 -1.54202 -1.54202
[FR-NORM-COORD]
vibration 1
0.00078 0.00332 0.06405
-0.25495 0.23274 0.09036
-0.26389 0.24168 0.03774
0.26545 -0.22610 -0.43004
0.25651 -0.23504 0.55814
vibration 2
0.19059 0.04544 -0.10557
0.42670 -0.21755 -0.07869
-0.16975 0.37891 -0.13246
0.55094 0.30844 -0.20293
-0.04551 -0.28802 -0.00822
vibration 3
0.13959 -0.28587 0.14499
0.11628 -0.53070 0.41314
0.04587 -0.46029 -0.12315
0.23331 -0.04104 0.29610
0.16290 -0.11145 -0.00612
vibration 4
-0.14867 -0.20599 -0.24206
-0.17210 -0.20740 -0.21722
-0.40949 0.02999 -0.26690
0.11215 -0.20458 -0.50147
-0.12525 -0.44197 0.01734
vibration 5
0.09114 -0.02012 -0.06924
-0.21741 0.40640 -0.18721
0.43407 -0.24508 0.04874
-0.25178 -0.44664 -0.15283
0.39970 0.20483 0.01436
vibration 6
-0.00483 0.03661 -0.03056
-0.32588 -0.12775 0.45485
-0.17438 -0.27925 -0.51598
0.16472 0.20098 -0.03575
0.31622 0.35247 -0.02538
vibration 7
0.01862 -0.03413 0.04143
-0.10205 0.46512 -0.34732
-0.41581 0.15135 -0.22988
0.15640 0.01034 -0.08886
-0.15736 0.32410 -0.48833
vibration 8
0.00106 -0.04361 -0.03640
-0.31038 0.16997 0.09246
-0.03471 0.44564 0.41466
0.01989 0.43758 0.42272
0.29556 0.16191 0.08440
vibration 9
-0.05367 -0.01271 0.01365
0.37742 -0.06301 -0.34643
0.27402 -0.16641 0.15622
0.47364 0.24002 -0.25021
0.37024 0.34342 0.06000
vibration 10
0.00000 0.00000 0.00000
-0.31074 -0.07393 0.38467
0.31074 0.07393 0.38467
0.31074 -0.07393 -0.38467
-0.31074 0.07393 -0.38467
vibration 11
0.00000 0.00000 0.00000
0.26478 -0.40150 0.13672
-0.26478 0.40150 0.13672
-0.26478 -0.40150 -0.13672
0.26478 0.40150 -0.13672
vibration 12
0.00000 0.00000 0.00000
0.28868 0.28868 0.28868
-0.28868 -0.28868 0.28868
-0.28868 0.28868 -0.28868
0.28868 -0.28868 -0.28868
vibration 13
-0.01650 0.02841 0.02284
-0.26053 -0.24431 -0.24632
0.07421 0.09043 -0.07192
0.15573 -0.15143 0.16994
0.49047 -0.48617 -0.48818
vibration 14
-0.01068 -0.02774 0.02678
0.08143 0.07527 0.09496
0.47391 0.46775 -0.46809
-0.32512 0.31125 -0.31159
0.06736 -0.08124 -0.06154
vibration 15
0.03485 0.00495 0.01903
-0.41844 -0.42924 -0.42416
-0.13965 -0.15045 0.15910
-0.34589 0.36027 -0.35161
-0.06710 0.08148 0.08656
Date: Thu, 23 May 2013 21:39:24 +0800
From: xirainbow <nkxirainbow at gmail.com>
Subject: Re: [Pw_forum] Raman result wrong, intensity at 0.0 cm-1 is
not zero.
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CABBv2WLTYyoix0yHMbrhcy4-KQ8RooYim13EAu=BFM_YtF1Tiw at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Yong:
Can you give the eigenvectors of the translation and
rotation modes ?
On Thu, May 23, 2013 at 2:31 AM, Yong Xue <yongx837 at gmail.com> wrote:
> Dear All
>
> I have calculated both raman and IR spectrum for SiH4 as given in the
> handson tutorial as well as my own system for my own system composed by C
> and O atoms only.
> Here is the input for nm
>
> Normal modes for SiH4
>
> &inputph
>
> tr2_ph=1.0d-14,
>
> prefix='sih4',
>
> amass(1)=28.086,
>
> amass(2)=1.008,
>
> outdir='./scratch/',
>
> epsil=.true.,
>
> trans=.true.,
>
> asr=.true.
>
> lraman=.true.
>
> fildyn='sih4.dyn'
>
> /
>
> 0.0 0.0 0.0
> and then in for ir
>
> &input fildyn='sih4.dyn', asr='zero-dim' /
> .
>
> here is the output:
>
> # mode [cm-1] [THz] IR Raman depol.fact
>
> 1 0.00 0.0000 0.0000 0.0154 0.7500
>
> 2 0.00 0.0000 0.0000 0.0884 0.7500
>
> 3 0.00 0.0000 0.0000 0.1187 0.7500
>
> 4 0.00 0.0000 0.0000 0.1189 0.7500
>
> 5 0.00 0.0000 0.0000 0.0412 0.7500
>
> 6 0.00 0.0000 0.0000 0.0090 0.7500
>
> 7 634.63 19.0257 1.0901 1.1141 0.7500
>
> 8 634.63 19.0257 1.0901 1.1141 0.7500
>
> 9 634.63 19.0257 1.0901 1.1141 0.7500
>
> 10 819.64 24.5723 0.0000 8.4695 0.7500
>
> 11 819.64 24.5723 0.0000 8.4695 0.7500
>
> 12 2524.20 75.6735 0.0000 267.0320 0.0000
>
> 13 2546.54 76.3432 3.3785 81.6286 0.7500
>
> 14 2546.54 76.3432 3.3785 81.6286 0.7500
>
> 15 2546.54 76.3432 3.3785 81.6286 0.7500
> .
>
>
> # mode [cm-1] [THz] IR Raman depol
>
> 1 0.00 0.0000 0.0000 15.6747 0.0716
>
> 2 0.00 0.0000 0.0000 0.7718 0.1430
>
> 3 0.00 0.0000 0.0000 0.1764 0.1189
>
> 4 0.00 0.0000 0.0000 0.4255 0.1622
>
> 5 0.00 0.0000 0.0000 1.5205 0.6017
>
> 6 0.00 0.0000 0.0000 5.1010 0.3780
>
> 7 358.03 10.7335 0.2584 1.0997 0.7492
>
> 8 492.33 14.7598 0.8213 11.7392 0.0331
>
> 9 626.56 18.7838 2.0445 5.0328 0.0397
>
> 10 740.99 22.2145 19.5106 7.7263 0.0625
>
> 11 834.76 25.0256 2.7362 1.6688 0.6909
>
> 12 878.99 26.3514 9.5905 2.4451 0.7100
>
> 13 913.65 27.3904 32.8439 0.2926 0.0616
>
> 14 923.23 27.6778 39.7587 2.1247 0.6109
>
> 15 997.29 29.8981 6.8952 6.7520 0.2172
>
> 16 1054.03 31.5990 1.6671 0.9369 0.7237
>
> 17 1070.32 32.0875 11.7048 3.5030 0.7498
>
> 18 1097.04 32.8883 2.0314 3.0010 0.7119
>
>
> Thanks in advance
>
> Xue
>
>
>
>
> --
> Ms. Xue Yong(??)
> Department of Physics and Engineering Physics
> University of Saskatchewan
> 116 Science Place
> Saskatoon, SK S7N 5E2
> Canada
> Tel: +1 306 261 2369
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Ms. Xue Yong(雍雪)
Department of Physics and Engineering Physics
University of Saskatchewan
116 Science Place
Saskatoon, SK S7N 5E2
Canada
Tel: +1 306 261 2369
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